2-(3-chlorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C20H22ClN5O — CID 134788852

IUPAC2-(3-chlorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCN(C)c1ccc(CN2CCn3c(nn(-c4cccc(Cl)c4)c3=O)C2)cc1
InChIInChI=1S/C20H22ClN5O/c1-23(2)17-8-6-15(7-9-17)13-24-10-11-25-19(14-24)22-26(20(25)27)18-5-3-4-16(21)12-18/h3-9,12H,10-11,13-14H2,1-2H3
InChIKeyVAGBVODSTAJFOQ-UHFFFAOYSA-N
MW383.88 g/mol
LogP2.77
Rot. Bonds4

About 2-(3-chlorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

2-(3-chlorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 134788852) has the molecular formula C20H22ClN5O and a molecular weight of 383.88 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID134788852
Molecular FormulaC20H22ClN5O
Molecular Weight383.88 g/mol
Exact Mass383.15
IUPAC Name2-(3-chlorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCN(C)c1ccc(CN2CCn3c(nn(-c4cccc(Cl)c4)c3=O)C2)cc1
InChIInChI=1S/C20H22ClN5O/c1-23(2)17-8-6-15(7-9-17)13-24-10-11-25-19(14-24)22-26(20(25)27)18-5-3-4-16(21)12-18/h3-9,12H,10-11,13-14H2,1-2H3
InChIKeyVAGBVODSTAJFOQ-UHFFFAOYSA-N
XLogP2.77
TPSA46.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-(3-chlorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 134788852) is 2-(3-chlorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-(3-chlorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-(3-chlorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is CN(C)c1ccc(CN2CCn3c(nn(-c4cccc(Cl)c4)c3=O)C2)cc1.
What is the InChIKey of 2-(3-chlorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is VAGBVODSTAJFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O/c1-23(2)17-8-6-15(7-9-17)13-24-10-11-25-19(14-24)22-26(20(25)27)18-5-3-4-16(21)12-18/h3-9,12H,10-11,13-14H2,1-2H3.
What are the key properties of 2-(3-chlorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-(3-chlorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 383.88 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 134788852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).